tert-butyl N-[(1E)-1-[[C,N-bis(ethenyl)carbonimidoyl]-prop-2-enoylamino]buta-1,3-dien-2-yl]carbamate

C17H23N3O3 — CID 155091692

IUPACtert-butyl N-[(1E)-1-[[C,N-bis(ethenyl)carbonimidoyl]-prop-2-enoylamino]buta-1,3-dien-2-yl]carbamate
SMILESC=C/N=C(\C=C)N(/C=C(\C=C)NC(=O)OC(C)(C)C)C(=O)C=C
InChIInChI=1S/C17H23N3O3/c1-8-13(19-16(22)23-17(5,6)7)12-20(15(21)10-3)14(9-2)18-11-4/h8-12H,1-4H2,5-7H3,(H,19,22)/b13-12+,18-14+
InChIKeyWEMWGIYECLFRNF-MEAXDALNSA-N
MW317.39 g/mol
LogP3.28
Rot. Bonds6

About tert-butyl N-[(1E)-1-[[C,N-bis(ethenyl)carbonimidoyl]-prop-2-enoylamino]buta-1,3-dien-2-yl]carbamate

tert-butyl N-[(1E)-1-[[C,N-bis(ethenyl)carbonimidoyl]-prop-2-enoylamino]buta-1,3-dien-2-yl]carbamate (PubChem CID 155091692) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is tert-butyl N-[(1E)-1-[[C,N-bis(ethenyl)carbonimidoyl]-prop-2-enoylamino]buta-1,3-dien-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1E)-1-[[C,N-bis(ethenyl)carbonimidoyl]-prop-2-enoylamino]buta-1,3-dien-2-yl]carbamate
PubChem CID155091692
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Nametert-butyl N-[(1E)-1-[[C,N-bis(ethenyl)carbonimidoyl]-prop-2-enoylamino]buta-1,3-dien-2-yl]carbamate
SMILESC=C/N=C(\C=C)N(/C=C(\C=C)NC(=O)OC(C)(C)C)C(=O)C=C
InChIInChI=1S/C17H23N3O3/c1-8-13(19-16(22)23-17(5,6)7)12-20(15(21)10-3)14(9-2)18-11-4/h8-12H,1-4H2,5-7H3,(H,19,22)/b13-12+,18-14+
InChIKeyWEMWGIYECLFRNF-MEAXDALNSA-N
XLogP3.28
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[C,N-bis(ethenyl)carbonimidoyl]-N-[(1E)-2-tert-butylbuta-1,3-dienyl]prop-2-enamide
CID 155091776
tert-butyl N-prop-2-enoylcarbamate
CID 14817908
tert-butyl N-[(E)-1-amino-3-oxoprop-1-en-2-yl]carbamate
CID 45092432
tert-butyl N-[(1E)-1-hydroxybuta-1,3-dienyl]carbamate
CID 154986813
tert-butyl N-hex-5-enoylcarbamate
CID 101433045
(2-methylpropan-2-yl)oxycarbonylcarbamic acid
CID 15431621
methyl (2Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]penta-2,4-dienoate
CID 101448567
tert-butyl N-(4-methylpenta-1,3-dien-2-yl)carbamate
CID 90352815
tert-butyl N-[1-(propylideneamino)ethenyl]carbamate
CID 174088644
tert-butyl N-(2-bromoacetyl)carbamate
CID 46224013
tert-butyl N-(2-methyl-1-oxobut-3-en-2-yl)carbamate
CID 71437506
tert-butyl N-[(1R)-1-(but-3-enylamino)-3-methylbutyl]carbamate
CID 176679697

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1E)-1-[[C,N-bis(ethenyl)carbonimidoyl]-prop-2-enoylamino]buta-1,3-dien-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1E)-1-[[C,N-bis(ethenyl)carbonimidoyl]-prop-2-enoylamino]buta-1,3-dien-2-yl]carbamate (CID 155091692) is tert-butyl N-[(1E)-1-[[C,N-bis(ethenyl)carbonimidoyl]-prop-2-enoylamino]buta-1,3-dien-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1E)-1-[[C,N-bis(ethenyl)carbonimidoyl]-prop-2-enoylamino]buta-1,3-dien-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1E)-1-[[C,N-bis(ethenyl)carbonimidoyl]-prop-2-enoylamino]buta-1,3-dien-2-yl]carbamate is C=C/N=C(\C=C)N(/C=C(\C=C)NC(=O)OC(C)(C)C)C(=O)C=C.
What is the InChIKey of tert-butyl N-[(1E)-1-[[C,N-bis(ethenyl)carbonimidoyl]-prop-2-enoylamino]buta-1,3-dien-2-yl]carbamate?
The InChIKey is WEMWGIYECLFRNF-MEAXDALNSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-8-13(19-16(22)23-17(5,6)7)12-20(15(21)10-3)14(9-2)18-11-4/h8-12H,1-4H2,5-7H3,(H,19,22)/b13-12+,18-14+.
What are the key properties of tert-butyl N-[(1E)-1-[[C,N-bis(ethenyl)carbonimidoyl]-prop-2-enoylamino]buta-1,3-dien-2-yl]carbamate?
tert-butyl N-[(1E)-1-[[C,N-bis(ethenyl)carbonimidoyl]-prop-2-enoylamino]buta-1,3-dien-2-yl]carbamate has a molecular weight of 317.39 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1E)-1-[[C,N-bis(ethenyl)carbonimidoyl]-prop-2-enoylamino]buta-1,3-dien-2-yl]carbamate is sourced from PubChem (CID 155091692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).